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- W3048709076 abstract "We compare the trends on the strength of electronic correlations across the different phases of elemental Pu focusing on its site and orbital dependence, using a combination of density functional theory (DFT) and dynamical mean field theory (DMFT) calculations within the vertex corrected one crossing approximation. We find that Pu-5$f$ states are more correlated in $delta$-Pu, followed by some crystallographic sites in $alpha$ and $beta$ phases. In addition, we observe that Pu-5$f_{5/2}$ and Pu-5$f_{7/2}$ orbital differentiation is a general feature of this material, as is site differentiation in the low symmetry phases. The Pu-5$f_{5/2}$ states show Fermi liquid like behavior whereas the Pu-5$f_{7/2}$ states remaining incoherent down to very low temperatures. We correlate the correlation strength in the different phases to their structure and the Pu-5$f$ occupancy of their crystallographic sites." @default.
- W3048709076 created "2020-08-18" @default.
- W3048709076 creator A5005268544 @default.
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- W3048709076 date "2020-12-08" @default.
- W3048709076 modified "2023-09-25" @default.
- W3048709076 title "Correlation strength and orbital differentiation across the phase diagram of plutonium metal" @default.
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- W3048709076 doi "https://doi.org/10.1103/physrevb.102.245111" @default.
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